7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one

C22H15F3N2O5 — CID 4056109

IUPAC7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
SMILESCOc1cc(OC)nc(Oc2ccc3c(-c4cccc(C(F)(F)F)c4)cc(=O)oc3c2)n1
InChIInChI=1S/C22H15F3N2O5/c1-29-18-11-19(30-2)27-21(26-18)31-14-6-7-15-16(10-20(28)32-17(15)9-14)12-4-3-5-13(8-12)22(23,24)25/h3-11H,1-2H3
InChIKeyAKWGLCZQBYKDOC-UHFFFAOYSA-N
MW444.37 g/mol
LogP5.08
Rot. Bonds5

About 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one

7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 4056109) has the molecular formula C22H15F3N2O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID4056109
Molecular FormulaC22H15F3N2O5
Molecular Weight444.37 g/mol
Exact Mass444.09
IUPAC Name7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
SMILESCOc1cc(OC)nc(Oc2ccc3c(-c4cccc(C(F)(F)F)c4)cc(=O)oc3c2)n1
InChIInChI=1S/C22H15F3N2O5/c1-29-18-11-19(30-2)27-21(26-18)31-14-6-7-15-16(10-20(28)32-17(15)9-14)12-4-3-5-13(8-12)22(23,24)25/h3-11H,1-2H3
InChIKeyAKWGLCZQBYKDOC-UHFFFAOYSA-N
XLogP5.08
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one (CID 4056109) is 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one is COc1cc(OC)nc(Oc2ccc3c(-c4cccc(C(F)(F)F)c4)cc(=O)oc3c2)n1.
What is the InChIKey of 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is AKWGLCZQBYKDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5/c1-29-18-11-19(30-2)27-21(26-18)31-14-6-7-15-16(10-20(28)32-17(15)9-14)12-4-3-5-13(8-12)22(23,24)25/h3-11H,1-2H3.
What are the key properties of 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one?
7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 444.37 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-dimethoxypyrimidin-2-yl)oxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 4056109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).